Compare vibrational frequencies for two calculations
for C6H12 ((E)-3-methylpent-2-ene)
A =
HF/6-31G*
B =
MP2/6-31G*
scale factors=0.8985, 0.943
|
symmetry |
|
frequency (cm-1) |
|
reduced mass (amu) |
|
IR Intensity (km mol-1) |
|
Raman Activity (Å4/u) |
mode number |
A |
B |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
1 |
A |
A |
|
2983 |
3035 |
-52.3 |
0.983 |
|
1.093 |
1.097 |
-0.004 |
0.996 |
|
73.71 |
28.62 |
45.09 |
2.576 |
|
|
|
|
|
2 |
A |
A |
|
2975 |
3023 |
-47.5 |
0.984 |
|
1.090 |
1.101 |
-0.010 |
0.991 |
|
18.41 |
26.01 |
-7.60 |
0.708 |
|
|
|
|
|
3 |
A |
A |
|
2956 |
3018 |
-61.3 |
0.980 |
|
1.097 |
1.103 |
-0.006 |
0.995 |
|
14.40 |
21.88 |
-7.48 |
0.658 |
|
|
|
|
|
4 |
A |
A |
|
2942 |
3010 |
-68.3 |
0.977 |
|
1.103 |
1.103 |
-0.000 |
1.000 |
|
59.17 |
30.27 |
28.89 |
1.955 |
|
|
|
|
|
5 |
A |
A |
|
2933 |
3002 |
-68.9 |
0.977 |
|
1.103 |
1.089 |
0.013 |
1.012 |
|
62.68 |
12.85 |
49.83 |
4.879 |
|
|
|
|
|
6 |
A |
A |
|
2913 |
2984 |
-70.7 |
0.976 |
|
1.100 |
1.101 |
-0.002 |
0.999 |
|
37.99 |
20.35 |
17.64 |
1.867 |
|
|
|
|
|
7 |
A |
A |
|
2908 |
2982 |
-74.2 |
0.975 |
|
1.097 |
1.101 |
-0.005 |
0.996 |
|
18.18 |
17.95 |
0.22 |
1.012 |
|
|
|
|
|
8 |
A |
A |
|
2905 |
2960 |
-54.6 |
0.982 |
|
1.101 |
1.101 |
-0.000 |
1.000 |
|
35.11 |
15.12 |
19.99 |
2.322 |
|
|
|
|
|
9 |
A |
A |
|
2880 |
2928 |
-48.8 |
0.983 |
|
1.039 |
1.035 |
0.003 |
1.003 |
|
38.70 |
22.82 |
15.89 |
1.696 |
|
|
|
|
|
10 |
A |
A |
|
2874 |
2921 |
-46.6 |
0.984 |
|
1.042 |
1.039 |
0.003 |
1.003 |
|
18.67 |
14.38 |
4.29 |
1.298 |
|
|
|
|
|
11 |
A |
A |
|
2869 |
2918 |
-48.9 |
0.983 |
|
1.042 |
1.038 |
0.004 |
1.004 |
|
66.93 |
29.43 |
37.50 |
2.274 |
|
|
|
|
|
12 |
A |
A |
|
2861 |
2904 |
-43.5 |
0.985 |
|
1.068 |
1.063 |
0.005 |
1.005 |
|
39.20 |
28.17 |
11.03 |
1.391 |
|
|
|
|
|
13 |
A |
A |
|
1715 |
1660 |
55.5 |
1.033 |
|
6.500 |
6.200 |
0.300 |
1.048 |
|
1.58 |
0.90 |
0.69 |
1.764 |
|
|
|
|
|
14 |
A |
A |
|
1486 |
1482 |
4.8 |
1.003 |
|
1.076 |
1.059 |
0.018 |
1.017 |
|
1.80 |
1.85 |
-0.05 |
0.974 |
|
|
|
|
|
15 |
A |
A |
|
1481 |
1478 |
3.7 |
1.003 |
|
1.062 |
1.057 |
0.004 |
1.004 |
|
8.83 |
12.10 |
-3.27 |
0.729 |
|
|
|
|
|
16 |
A |
A |
|
1479 |
1474 |
5.4 |
1.004 |
|
1.053 |
1.063 |
-0.010 |
0.991 |
|
2.60 |
2.02 |
0.58 |
1.289 |
|
|
|
|
|
17 |
A |
A |
|
1472 |
1465 |
6.1 |
1.004 |
|
1.054 |
1.053 |
0.001 |
1.001 |
|
5.52 |
10.85 |
-5.33 |
0.509 |
|
|
|
|
|
18 |
A |
A |
|
1470 |
1463 |
6.5 |
1.004 |
|
1.047 |
1.059 |
-0.013 |
0.988 |
|
5.30 |
5.40 |
-0.10 |
0.982 |
|
|
|
|
|
19 |
A |
A |
|
1465 |
1458 |
7.1 |
1.005 |
|
1.048 |
1.049 |
-0.001 |
0.999 |
|
2.94 |
4.45 |
-1.51 |
0.660 |
|
|
|
|
|
20 |
A |
A |
|
1461 |
1452 |
9.1 |
1.006 |
|
1.058 |
1.063 |
-0.005 |
0.995 |
|
0.54 |
0.47 |
0.08 |
1.163 |
|
|
|
|
|
21 |
A |
A |
|
1416 |
1393 |
23.3 |
1.017 |
|
1.272 |
1.228 |
0.044 |
1.036 |
|
2.32 |
5.91 |
-3.59 |
0.393 |
|
|
|
|
|
22 |
A |
A |
|
1412 |
1386 |
25.6 |
1.018 |
|
1.347 |
1.446 |
-0.098 |
0.932 |
|
0.74 |
1.68 |
-0.94 |
0.438 |
|
|
|
|
|
23 |
A |
A |
|
1401 |
1380 |
21.5 |
1.016 |
|
1.247 |
1.240 |
0.007 |
1.005 |
|
0.86 |
2.23 |
-1.37 |
0.385 |
|
|
|
|
|
24 |
A |
A |
|
1361 |
1339 |
21.4 |
1.016 |
|
1.239 |
1.246 |
-0.007 |
0.995 |
|
1.45 |
1.24 |
0.20 |
1.164 |
|
|
|
|
|
25 |
A |
A |
|
1346 |
1320 |
25.4 |
1.019 |
|
1.554 |
1.687 |
-0.133 |
0.921 |
|
9.96 |
2.83 |
7.13 |
3.523 |
|
|
|
|
|
26 |
A |
A |
|
1262 |
1250 |
12.5 |
1.010 |
|
1.175 |
1.192 |
-0.017 |
0.985 |
|
0.14 |
0.24 |
-0.10 |
0.588 |
|
|
|
|
|
27 |
A |
A |
|
1205 |
1201 |
4.3 |
1.004 |
|
2.222 |
2.083 |
0.138 |
1.066 |
|
3.31 |
2.76 |
0.55 |
1.200 |
|
|
|
|
|
28 |
A |
A |
|
1117 |
1112 |
4.8 |
1.004 |
|
1.700 |
1.924 |
-0.224 |
0.883 |
|
2.96 |
3.67 |
-0.71 |
0.806 |
|
|
|
|
|
29 |
A |
A |
|
1081 |
1069 |
12.0 |
1.011 |
|
1.776 |
1.911 |
-0.136 |
0.929 |
|
7.78 |
4.66 |
3.12 |
1.668 |
|
|
|
|
|
30 |
A |
A |
|
1060 |
1059 |
0.7 |
1.001 |
|
1.807 |
1.699 |
0.108 |
1.064 |
|
0.17 |
4.85 |
-4.67 |
0.036 |
|
|
|
|
|
31 |
A |
A |
|
1057 |
1029 |
28.3 |
1.027 |
|
1.512 |
1.494 |
0.018 |
1.012 |
|
3.52 |
0.61 |
2.91 |
5.749 |
|
|
|
|
|
32 |
A |
A |
|
1028 |
1016 |
11.9 |
1.012 |
|
1.378 |
1.475 |
-0.098 |
0.934 |
|
0.99 |
0.82 |
0.17 |
1.206 |
|
|
|
|
|
33 |
A |
A |
|
984 |
991 |
-6.8 |
0.993 |
|
1.726 |
1.607 |
0.120 |
1.075 |
|
1.61 |
2.99 |
-1.38 |
0.539 |
|
|
|
|
|
34 |
A |
A |
|
958 |
966 |
-8.5 |
0.991 |
|
1.691 |
1.578 |
0.113 |
1.072 |
|
4.92 |
5.75 |
-0.82 |
0.857 |
|
|
|
|
|
35 |
A |
A |
|
894 |
907 |
-12.7 |
0.986 |
|
2.045 |
1.767 |
0.278 |
1.157 |
|
0.99 |
0.82 |
0.17 |
1.211 |
|
|
|
|
|
36 |
A |
A |
|
851 |
806 |
45.2 |
1.056 |
|
1.188 |
1.176 |
0.012 |
1.010 |
|
11.46 |
12.44 |
-0.98 |
0.921 |
|
|
|
|
|
37 |
A |
A |
|
766 |
763 |
2.1 |
1.003 |
|
1.158 |
1.176 |
-0.018 |
0.985 |
|
1.06 |
2.29 |
-1.24 |
0.461 |
|
|
|
|
|
38 |
A |
A |
|
719 |
728 |
-9.5 |
0.987 |
|
2.681 |
2.496 |
0.185 |
1.074 |
|
1.32 |
1.53 |
-0.21 |
0.863 |
|
|
|
|
|
39 |
A |
A |
|
537 |
525 |
12.5 |
1.024 |
|
2.311 |
2.375 |
-0.064 |
0.973 |
|
4.18 |
4.08 |
0.10 |
1.025 |
|
|
|
|
|
40 |
A |
A |
|
476 |
465 |
11.6 |
1.025 |
|
2.823 |
2.935 |
-0.112 |
0.962 |
|
2.29 |
2.82 |
-0.54 |
0.809 |
|
|
|
|
|
41 |
A |
A |
|
388 |
390 |
-1.8 |
0.995 |
|
2.148 |
2.076 |
0.072 |
1.035 |
|
0.30 |
0.34 |
-0.04 |
0.873 |
|
|
|
|
|
42 |
A |
A |
|
308 |
301 |
6.4 |
1.021 |
|
2.559 |
2.446 |
0.113 |
1.046 |
|
0.63 |
0.21 |
0.42 |
3.019 |
|
|
|
|
|
43 |
A |
A |
|
297 |
297 |
-0.0 |
1.000 |
|
2.309 |
2.348 |
-0.039 |
0.983 |
|
0.27 |
0.56 |
-0.29 |
0.478 |
|
|
|
|
|
44 |
A |
A |
|
228 |
236 |
-8.3 |
0.965 |
|
1.377 |
1.317 |
0.060 |
1.045 |
|
0.15 |
0.08 |
0.07 |
1.834 |
|
|
|
|
|
45 |
A |
A |
|
181 |
179 |
1.6 |
1.009 |
|
1.613 |
1.689 |
-0.076 |
0.955 |
|
0.82 |
0.95 |
-0.13 |
0.861 |
|
|
|
|
|
46 |
A |
A |
|
107 |
106 |
1.7 |
1.017 |
|
1.247 |
1.181 |
0.066 |
1.056 |
|
0.26 |
0.37 |
-0.11 |
0.703 |
|
|
|
|
|
47 |
A |
A |
|
103 |
89 |
13.4 |
1.150 |
|
1.032 |
1.038 |
-0.007 |
0.994 |
|
0.23 |
0.26 |
-0.03 |
0.872 |
|
|
|
|
|
48 |
A |
A |
|
53 |
67 |
-14.5 |
0.784 |
|
1.849 |
2.114 |
-0.266 |
0.874 |
|
0.01 |
0.04 |
-0.03 |
0.321 |
|
|
|
|
|
scaled by |
|
|
0.8985 |
0.943 |
19 08 20 15 07
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.